DFT study the water-gas shift reaction over Cu/α-MoC surface

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Copper-based catalysts are crucial for the water-gas shift (WGS) reaction.
• Molybdenum carbide (α-MoC) supports exhibit good catalytic performance for WGS.

Purpose of the Study:

• To systematically investigate the WGS reaction mechanism over Cu/α-MoC using density functional theory (DFT).
• To understand the influence of metal-support interactions on catalytic activity.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Analysis of electronic structure and surface interactions between Cu and α-MoC(111).

Main Results:

• Strong metal-support interaction between Cu and α-MoC(111) was observed, inducing tensile strain in the Cu lattice.
• Cu 3d band center shifted towards the Fermi level, but significant surface polarization was limited by low charge transfer.
• Small Cu particles on α-MoC(111) demonstrated enhanced WGS activity due to stabilized intermediates at the interface.

Conclusions:

• The Cu/α-MoC catalyst exhibits improved WGS activity compared to a bare Cu(111) surface.
• Small Cu particles on α-MoC support show good catalytic activity, potentially outperforming Au deposition on α-MoC.